4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine

C16H16N6O2 — CID 133365275

IUPAC4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
SMILESCc1cc(NC(C)c2cn(-c3ccccc3)nn2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O2/c1-11-8-16(17-9-15(11)22(23)24)18-12(2)14-10-21(20-19-14)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,17,18)
InChIKeyYVZVPYLSRRAGGT-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.05
Rot. Bonds5

About 4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine

4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine (PubChem CID 133365275) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
PubChem CID133365275
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
SMILESCc1cc(NC(C)c2cn(-c3ccccc3)nn2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O2/c1-11-8-16(17-9-15(11)22(23)24)18-12(2)14-10-21(20-19-14)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,17,18)
InChIKeyYVZVPYLSRRAGGT-UHFFFAOYSA-N
XLogP3.05
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
CID 133404438
1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine
CID 133365455
N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide
CID 133365406
2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133365419
4-methyl-5-nitro-N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyridin-2-amine
CID 133329713
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
4-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 79174122
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 79173859
N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 133329346
N,3-dimethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butanamide
CID 133388185
4-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyridin-2-amine
CID 79176131
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine?
The IUPAC name of 4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine (CID 133365275) is 4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine is Cc1cc(NC(C)c2cn(-c3ccccc3)nn2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine?
The InChIKey is YVZVPYLSRRAGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-11-8-16(17-9-15(11)22(23)24)18-12(2)14-10-21(20-19-14)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,17,18).
What are the key properties of 4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine?
4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine has a molecular weight of 324.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 133365275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).